(1R,13R,14S)-5-amino-14-hydroxy-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-7-one

C10H11N5O4 — CID 136842155

IUPAC(1R,13R,14S)-5-amino-14-hydroxy-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-7-one
SMILESNc1nc2c(nc3n2[C@H]2C[C@H](O)[C@@H](CO3)O2)c(=O)[nH]1
InChIInChI=1S/C10H11N5O4/c11-9-13-7-6(8(17)14-9)12-10-15(7)5-1-3(16)4(19-5)2-18-10/h3-5,16H,1-2H2,(H3,11,13,14,17)/t3-,4+,5+/m0/s1
InChIKeyMUSATXBRCHRICY-VPENINKCSA-N
MW265.23 g/mol
LogP-1.26
Rot. Bonds

About (1R,13R,14S)-5-amino-14-hydroxy-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-7-one

(1R,13R,14S)-5-amino-14-hydroxy-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-7-one (PubChem CID 136842155) has the molecular formula C10H11N5O4 and a molecular weight of 265.23 g/mol. Its IUPAC name is (1R,13R,14S)-5-amino-14-hydroxy-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-7-one.

Molecular Properties

Compound Name(1R,13R,14S)-5-amino-14-hydroxy-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-7-one
PubChem CID136842155
Molecular FormulaC10H11N5O4
Molecular Weight265.23 g/mol
Exact Mass265.08
IUPAC Name(1R,13R,14S)-5-amino-14-hydroxy-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-7-one
SMILESNc1nc2c(nc3n2[C@H]2C[C@H](O)[C@@H](CO3)O2)c(=O)[nH]1
InChIInChI=1S/C10H11N5O4/c11-9-13-7-6(8(17)14-9)12-10-15(7)5-1-3(16)4(19-5)2-18-10/h3-5,16H,1-2H2,(H3,11,13,14,17)/t3-,4+,5+/m0/s1
InChIKeyMUSATXBRCHRICY-VPENINKCSA-N
XLogP-1.26
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1R,13R,14S)-5-amino-14-hydroxy-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-7-one with MolForge

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Related Compounds

2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 161116161
[(1R,13R,14S)-5-amino-7-oxo-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-14-yl] [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 136842154
2-amino-8-bromo-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135441479
2-(15N)azanyl-8-bromo-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135545390
2-amino-8-ethenyl-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137119060
2-amino-9-[(2R,4S,5S)-5-[amino(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 175719934
[(5R)-5-(2-amino-6-methyl-4,7-dioxo-3H-pteridin-8-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 137348489
2-amino-9-[(2R,4S,5R)-5-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136644173
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-methoxyphenyl)-1H-purin-6-one
CID 135465643
2-amino-9-(4-hydroxy-5-prop-2-ynyloxolan-2-yl)-1H-purin-6-one
CID 137047629
2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-thiophen-2-yl-1H-purin-6-one
CID 136648350
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid
CID 161404625

Frequently Asked Questions

What is the IUPAC name of (1R,13R,14S)-5-amino-14-hydroxy-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-7-one?
The IUPAC name of (1R,13R,14S)-5-amino-14-hydroxy-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-7-one (CID 136842155) is (1R,13R,14S)-5-amino-14-hydroxy-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-7-one.
What is the SMILES notation for (1R,13R,14S)-5-amino-14-hydroxy-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-7-one?
The canonical SMILES for (1R,13R,14S)-5-amino-14-hydroxy-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-7-one is Nc1nc2c(nc3n2[C@H]2C[C@H](O)[C@@H](CO3)O2)c(=O)[nH]1.
What is the InChIKey of (1R,13R,14S)-5-amino-14-hydroxy-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-7-one?
The InChIKey is MUSATXBRCHRICY-VPENINKCSA-N. The full InChI is InChI=1S/C10H11N5O4/c11-9-13-7-6(8(17)14-9)12-10-15(7)5-1-3(16)4(19-5)2-18-10/h3-5,16H,1-2H2,(H3,11,13,14,17)/t3-,4+,5+/m0/s1.
What are the key properties of (1R,13R,14S)-5-amino-14-hydroxy-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-7-one?
(1R,13R,14S)-5-amino-14-hydroxy-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-7-one has a molecular weight of 265.23 g/mol, XLogP of -1.26, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R,14S)-5-amino-14-hydroxy-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-7-one is sourced from PubChem (CID 136842155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).