(2R,3R,4S,5R,13R,14R,15S,16R)-24-amino-8,8,10,10-tetraoxido-7,9,11,26-tetraoxa-17,19,22-triaza-1-azonia-8,10-diphosphoniapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol

C16H22N5O12P2- — CID 102270368

IUPAC(2R,3R,4S,5R,13R,14R,15S,16R)-24-amino-8,8,10,10-tetraoxido-7,9,11,26-tetraoxa-17,19,22-triaza-1-azonia-8,10-diphosphoniapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol
SMILESNc1c2ncn3c2nc[n+]1[C@@H]1O[C@H](CO[P+]([O-])([O-])O[P+]([O-])([O-])OC[C@H]2C[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H23N5O12P2/c17-14-9-15-19-5-21(14)16-13(25)12(24)8(32-16)3-31-35(28,29)33-34(26,27)30-2-6-1-7(11(23)10(6)22)20(15)4-18-9/h4-8,10-13,16-17,22-25H,1-3H2,(H2,26,27,28,29)/p-1/t6-,7-,8-,10-,11+,12-,13-,16-/m1/s1
InChIKeyRRUHUANAIBFQAV-KHIQETQXSA-M
MW538.32 g/mol
LogP-5.94
Rot. Bonds

About (2R,3R,4S,5R,13R,14R,15S,16R)-24-amino-8,8,10,10-tetraoxido-7,9,11,26-tetraoxa-17,19,22-triaza-1-azonia-8,10-diphosphoniapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol

(2R,3R,4S,5R,13R,14R,15S,16R)-24-amino-8,8,10,10-tetraoxido-7,9,11,26-tetraoxa-17,19,22-triaza-1-azonia-8,10-diphosphoniapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol (PubChem CID 102270368) has the molecular formula C16H22N5O12P2- and a molecular weight of 538.32 g/mol. Its IUPAC name is (2R,3R,4S,5R,13R,14R,15S,16R)-24-amino-8,8,10,10-tetraoxido-7,9,11,26-tetraoxa-17,19,22-triaza-1-azonia-8,10-diphosphoniapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol.

Molecular Properties

Compound Name(2R,3R,4S,5R,13R,14R,15S,16R)-24-amino-8,8,10,10-tetraoxido-7,9,11,26-tetraoxa-17,19,22-triaza-1-azonia-8,10-diphosphoniapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol
PubChem CID102270368
Molecular FormulaC16H22N5O12P2-
Molecular Weight538.32 g/mol
Exact Mass538.07
IUPAC Name(2R,3R,4S,5R,13R,14R,15S,16R)-24-amino-8,8,10,10-tetraoxido-7,9,11,26-tetraoxa-17,19,22-triaza-1-azonia-8,10-diphosphoniapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol
SMILESNc1c2ncn3c2nc[n+]1[C@@H]1O[C@H](CO[P+]([O-])([O-])O[P+]([O-])([O-])OC[C@H]2C[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H23N5O12P2/c17-14-9-15-19-5-21(14)16-13(25)12(24)8(32-16)3-31-35(28,29)33-34(26,27)30-2-6-1-7(11(23)10(6)22)20(15)4-18-9/h4-8,10-13,16-17,22-25H,1-3H2,(H2,26,27,28,29)/p-1/t6-,7-,8-,10-,11+,12-,13-,16-/m1/s1
InChIKeyRRUHUANAIBFQAV-KHIQETQXSA-M
XLogP-5.94
TPSA270.69 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.32
LogP ≤ 5-5.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R,13R,14R,15S,16R)-24-amino-8,8,10,10-tetraoxido-7,9,11,26-tetraoxa-17,19,22-triaza-1-azonia-8,10-diphosphoniapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol with MolForge

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Related Compounds

24-amino-8,10-dioxido-8,10-dioxo-7,9,11,25,26-pentaoxa-17,19,22-triaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol;hydron
CID 16760380
(2R,3S,4R,5R,13R,14S,15R,16R)-24-amino-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19,22-triaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol
CID 11135984
(2R,3R,4S,5R)-23-amino-8-hydroxy-10-oxido-8,10-dioxo-7,9,11,14,24-pentaoxa-16,18,21-triaza-1-azonia-8λ5,10λ5-diphosphatetracyclo[17.3.1.12,5.016,20]tetracosa-1(23),17,19,21-tetraene-3,4-diol
CID 50916470
[5-[6-amino-1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-1-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 1008
9-[(4aR,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]purin-6-amine
CID 140503398
(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylic acid
CID 23241675
(1R,2S,3R,4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxamide
CID 57098352
(2R,3R,4S,5R,13R,14S,16R)-24-amino-10-hydroxy-8-oxido-8,10-dioxo-7,9,11,25,26-pentaoxa-17,22-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14-triol;N,N-diethylethanamine
CID 24814383
9-(2,3,4-trihydroxycyclopentyl)-1H-purin-6-one;hydrate
CID 139665696
(1R,2S,3S)-3-(6-aminopurin-9-yl)cyclopentane-1,2-diol;hydrochloride
CID 67400783
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxane-3,4-diol
CID 10660443
(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[(E)-2-fluoroethenyl]cyclopentane-1,2-diol
CID 10660300

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,13R,14R,15S,16R)-24-amino-8,8,10,10-tetraoxido-7,9,11,26-tetraoxa-17,19,22-triaza-1-azonia-8,10-diphosphoniapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol?
The IUPAC name of (2R,3R,4S,5R,13R,14R,15S,16R)-24-amino-8,8,10,10-tetraoxido-7,9,11,26-tetraoxa-17,19,22-triaza-1-azonia-8,10-diphosphoniapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol (CID 102270368) is (2R,3R,4S,5R,13R,14R,15S,16R)-24-amino-8,8,10,10-tetraoxido-7,9,11,26-tetraoxa-17,19,22-triaza-1-azonia-8,10-diphosphoniapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol.
What is the SMILES notation for (2R,3R,4S,5R,13R,14R,15S,16R)-24-amino-8,8,10,10-tetraoxido-7,9,11,26-tetraoxa-17,19,22-triaza-1-azonia-8,10-diphosphoniapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol?
The canonical SMILES for (2R,3R,4S,5R,13R,14R,15S,16R)-24-amino-8,8,10,10-tetraoxido-7,9,11,26-tetraoxa-17,19,22-triaza-1-azonia-8,10-diphosphoniapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol is Nc1c2ncn3c2nc[n+]1[C@@H]1O[C@H](CO[P+]([O-])([O-])O[P+]([O-])([O-])OC[C@H]2C[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,13R,14R,15S,16R)-24-amino-8,8,10,10-tetraoxido-7,9,11,26-tetraoxa-17,19,22-triaza-1-azonia-8,10-diphosphoniapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol?
The InChIKey is RRUHUANAIBFQAV-KHIQETQXSA-M. The full InChI is InChI=1S/C16H23N5O12P2/c17-14-9-15-19-5-21(14)16-13(25)12(24)8(32-16)3-31-35(28,29)33-34(26,27)30-2-6-1-7(11(23)10(6)22)20(15)4-18-9/h4-8,10-13,16-17,22-25H,1-3H2,(H2,26,27,28,29)/p-1/t6-,7-,8-,10-,11+,12-,13-,16-/m1/s1.
What are the key properties of (2R,3R,4S,5R,13R,14R,15S,16R)-24-amino-8,8,10,10-tetraoxido-7,9,11,26-tetraoxa-17,19,22-triaza-1-azonia-8,10-diphosphoniapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol?
(2R,3R,4S,5R,13R,14R,15S,16R)-24-amino-8,8,10,10-tetraoxido-7,9,11,26-tetraoxa-17,19,22-triaza-1-azonia-8,10-diphosphoniapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol has a molecular weight of 538.32 g/mol, XLogP of -5.94, 0 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,13R,14R,15S,16R)-24-amino-8,8,10,10-tetraoxido-7,9,11,26-tetraoxa-17,19,22-triaza-1-azonia-8,10-diphosphoniapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol is sourced from PubChem (CID 102270368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).