3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;N'-[3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide

C54H79Cl2N11O16 — CID 167563798

IUPAC3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;N'-[3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide
SMILESNc1nc2c(c(C#CCNC(=O)CCCC(=O)NCCOCCOCCCCCCCl)cn2[C@H]2CC(O)[C@@H](CO)O2)c(=O)[nH]1.Nc1nc2c(c(C#CCOC(=O)NCCOCCOCCCCCCCl)cn2[C@H]2CC(O)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C29H43ClN6O8.C25H36ClN5O8/c30-10-3-1-2-4-13-42-15-16-43-14-12-33-24(40)9-5-8-23(39)32-11-6-7-20-18-36(25-17-21(38)22(19-37)44-25)27-26(20)28(41)35-29(31)34-27;26-7-3-1-2-4-9-36-12-13-37-11-8-28-25(35)38-10-5-6-17-15-31(20-14-18(33)19(16-32)39-20)22-21(17)23(34)30-24(27)29-22/h18,21-22,25,37-38H,1-5,8-17,19H2,(H,32,39)(H,33,40)(H3,31,34,35,41);15,18-20,32-33H,1-4,7-14,16H2,(H,28,35)(H3,27,29,30,34)/t21?,22-,25-;18?,19-,20-/m11/s1
InChIKeyDZZXVPYGXUZSGK-XVMUIXJOSA-N
MW1209.19 g/mol
LogP1.39
Rot. Bonds34

About 3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;N'-[3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide

3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;N'-[3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide (PubChem CID 167563798) has the molecular formula C54H79Cl2N11O16 and a molecular weight of 1209.19 g/mol. Its IUPAC name is 3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;N'-[3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide.

Molecular Properties

Compound Name3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;N'-[3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide
PubChem CID167563798
Molecular FormulaC54H79Cl2N11O16
Molecular Weight1209.19 g/mol
Exact Mass1207.51
IUPAC Name3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;N'-[3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide
SMILESNc1nc2c(c(C#CCNC(=O)CCCC(=O)NCCOCCOCCCCCCCl)cn2[C@H]2CC(O)[C@@H](CO)O2)c(=O)[nH]1.Nc1nc2c(c(C#CCOC(=O)NCCOCCOCCCCCCCl)cn2[C@H]2CC(O)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C29H43ClN6O8.C25H36ClN5O8/c30-10-3-1-2-4-13-42-15-16-43-14-12-33-24(40)9-5-8-23(39)32-11-6-7-20-18-36(25-17-21(38)22(19-37)44-25)27-26(20)28(41)35-29(31)34-27;26-7-3-1-2-4-9-36-12-13-37-11-8-28-25(35)38-10-5-6-17-15-31(20-14-18(33)19(16-32)39-20)22-21(17)23(34)30-24(27)29-22/h18,21-22,25,37-38H,1-5,8-17,19H2,(H,32,39)(H,33,40)(H3,31,34,35,41);15,18-20,32-33H,1-4,7-14,16H2,(H,28,35)(H3,27,29,30,34)/t21?,22-,25-;18?,19-,20-/m11/s1
InChIKeyDZZXVPYGXUZSGK-XVMUIXJOSA-N
XLogP1.39
TPSA386.23 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds34
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001209.19
LogP ≤ 51.39
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;N'-[3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide with MolForge

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Related Compounds

N'-[2-[3-[2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide;1-chloropentane
CID 166130846
4-N-[3-[2-amino-7-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide
CID 166130822
N-[3-[2-amino-7-[4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-hydroxyacetamide
CID 162524140
3-[1-[(2R,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
CID 166130912
N-[3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 136986936
4-N-[3-[4-amino-7-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide
CID 174025362
1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]benzene-1,4-dicarboxamide
CID 171612828
4-N-[2-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]cyclohexane-1,4-dicarboxamide
CID 166497228
2-amino-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-N-[[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide;1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-N-[[7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]cyclohexane-1,4-dicarboxamide
CID 167627579
[[(2R,5R)-5-[5-[3-[4-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]butanoylamino]prop-1-ynyl]-2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494146
tert-butyl N-[3-[3-[4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]carbamate
CID 59336550
methyl (E)-3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate
CID 136723135

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;N'-[3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide?
The IUPAC name of 3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;N'-[3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide (CID 167563798) is 3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;N'-[3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide.
What is the SMILES notation for 3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;N'-[3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide?
The canonical SMILES for 3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;N'-[3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide is Nc1nc2c(c(C#CCNC(=O)CCCC(=O)NCCOCCOCCCCCCCl)cn2[C@H]2CC(O)[C@@H](CO)O2)c(=O)[nH]1.Nc1nc2c(c(C#CCOC(=O)NCCOCCOCCCCCCCl)cn2[C@H]2CC(O)[C@@H](CO)O2)c(=O)[nH]1.
What is the InChIKey of 3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;N'-[3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide?
The InChIKey is DZZXVPYGXUZSGK-XVMUIXJOSA-N. The full InChI is InChI=1S/C29H43ClN6O8.C25H36ClN5O8/c30-10-3-1-2-4-13-42-15-16-43-14-12-33-24(40)9-5-8-23(39)32-11-6-7-20-18-36(25-17-21(38)22(19-37)44-25)27-26(20)28(41)35-29(31)34-27;26-7-3-1-2-4-9-36-12-13-37-11-8-28-25(35)38-10-5-6-17-15-31(20-14-18(33)19(16-32)39-20)22-21(17)23(34)30-24(27)29-22/h18,21-22,25,37-38H,1-5,8-17,19H2,(H,32,39)(H,33,40)(H3,31,34,35,41);15,18-20,32-33H,1-4,7-14,16H2,(H,28,35)(H3,27,29,30,34)/t21?,22-,25-;18?,19-,20-/m11/s1.
What are the key properties of 3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;N'-[3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide?
3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;N'-[3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide has a molecular weight of 1209.19 g/mol, XLogP of 1.39, 34 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;N'-[3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide is sourced from PubChem (CID 167563798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).