1-[(2R,5R)-5-(6-aminopurin-9-yl)-2-[(carbamoylamino)methyl]oxolan-3-yl]-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl]urea

C22H28N14O4 — CID 142299418

IUPAC1-[(2R,5R)-5-(6-aminopurin-9-yl)-2-[(carbamoylamino)methyl]oxolan-3-yl]-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl]urea
SMILESNC(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1NC(=O)NC[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)O1
InChIInChI=1S/C22H28N14O4/c23-17-15-19(30-6-28-17)35(8-32-15)13-2-1-10(39-13)4-27-22(38)34-11-3-14(40-12(11)5-26-21(25)37)36-9-33-16-18(24)29-7-31-20(16)36/h6-14H,1-5H2,(H2,23,28,30)(H2,24,29,31)(H3,25,26,37)(H2,27,34,38)/t10-,11?,12+,13+,14+/m0/s1
InChIKeyPNCVWECGOPPSIY-ZOGNZRORSA-N
MW552.56 g/mol
LogP-0.87
Rot. Bonds7

About 1-[(2R,5R)-5-(6-aminopurin-9-yl)-2-[(carbamoylamino)methyl]oxolan-3-yl]-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl]urea

1-[(2R,5R)-5-(6-aminopurin-9-yl)-2-[(carbamoylamino)methyl]oxolan-3-yl]-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl]urea (PubChem CID 142299418) has the molecular formula C22H28N14O4 and a molecular weight of 552.56 g/mol. Its IUPAC name is 1-[(2R,5R)-5-(6-aminopurin-9-yl)-2-[(carbamoylamino)methyl]oxolan-3-yl]-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[(2R,5R)-5-(6-aminopurin-9-yl)-2-[(carbamoylamino)methyl]oxolan-3-yl]-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl]urea
PubChem CID142299418
Molecular FormulaC22H28N14O4
Molecular Weight552.56 g/mol
Exact Mass552.24
IUPAC Name1-[(2R,5R)-5-(6-aminopurin-9-yl)-2-[(carbamoylamino)methyl]oxolan-3-yl]-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl]urea
SMILESNC(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1NC(=O)NC[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)O1
InChIInChI=1S/C22H28N14O4/c23-17-15-19(30-6-28-17)35(8-32-15)13-2-1-10(39-13)4-27-22(38)34-11-3-14(40-12(11)5-26-21(25)37)36-9-33-16-18(24)29-7-31-20(16)36/h6-14H,1-5H2,(H2,23,28,30)(H2,24,29,31)(H3,25,26,37)(H2,27,34,38)/t10-,11?,12+,13+,14+/m0/s1
InChIKeyPNCVWECGOPPSIY-ZOGNZRORSA-N
XLogP-0.87
TPSA253.95 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500552.56
LogP ≤ 5-0.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 1-[(2R,5R)-5-(6-aminopurin-9-yl)-2-[(carbamoylamino)methyl]oxolan-3-yl]-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl]urea with MolForge

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Related Compounds

[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methylthiourea
CID 142299425
[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol
CID 135258304
acetylene;[5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;methanol
CID 165130368
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 12599
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
2 inverted exclamation marka-Deoxyadenosine-5 inverted exclamation marka-monophosphate Sodium salt
CID 156592426
[(3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 129102857
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(thiophosphorosooxymethyl)oxolan-3-ol
CID 153461808
9-[(2R,5R)-4,5-diethyloxolan-2-yl]purin-6-amine
CID 58159383
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-5-(6-aminopurin-9-yl)-2-[(carbamoylamino)methyl]oxolan-3-yl]-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl]urea?
The IUPAC name of 1-[(2R,5R)-5-(6-aminopurin-9-yl)-2-[(carbamoylamino)methyl]oxolan-3-yl]-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl]urea (CID 142299418) is 1-[(2R,5R)-5-(6-aminopurin-9-yl)-2-[(carbamoylamino)methyl]oxolan-3-yl]-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[(2R,5R)-5-(6-aminopurin-9-yl)-2-[(carbamoylamino)methyl]oxolan-3-yl]-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[(2R,5R)-5-(6-aminopurin-9-yl)-2-[(carbamoylamino)methyl]oxolan-3-yl]-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl]urea is NC(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1NC(=O)NC[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)O1.
What is the InChIKey of 1-[(2R,5R)-5-(6-aminopurin-9-yl)-2-[(carbamoylamino)methyl]oxolan-3-yl]-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl]urea?
The InChIKey is PNCVWECGOPPSIY-ZOGNZRORSA-N. The full InChI is InChI=1S/C22H28N14O4/c23-17-15-19(30-6-28-17)35(8-32-15)13-2-1-10(39-13)4-27-22(38)34-11-3-14(40-12(11)5-26-21(25)37)36-9-33-16-18(24)29-7-31-20(16)36/h6-14H,1-5H2,(H2,23,28,30)(H2,24,29,31)(H3,25,26,37)(H2,27,34,38)/t10-,11?,12+,13+,14+/m0/s1.
What are the key properties of 1-[(2R,5R)-5-(6-aminopurin-9-yl)-2-[(carbamoylamino)methyl]oxolan-3-yl]-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl]urea?
1-[(2R,5R)-5-(6-aminopurin-9-yl)-2-[(carbamoylamino)methyl]oxolan-3-yl]-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl]urea has a molecular weight of 552.56 g/mol, XLogP of -0.87, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-5-(6-aminopurin-9-yl)-2-[(carbamoylamino)methyl]oxolan-3-yl]-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl]urea is sourced from PubChem (CID 142299418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).